Vibrational spectra and conformational analysis of five chlorosubstituted buta-1,3-dienes

Add time:08/06/2019    Source:sciencedirect.com

A complete interpretation of the vibrational spectra of chloroprene, 2,3-dichlorobuta-1,3-diene, 1,1,2,3-tetrachlorobuta-1,3-diene, 1,1,2,3,4-pentachlorobuta-1,3-diene and hexachlorobuta-1,3-diene has been carried out and a normal coordinate analysis of these molecules has been performed. The conclusion about the non-planar conformation of the last three molecules was drawn from results of the CNDO/2 conformational calculations. The applicability of the CNDO/2 method to the molecules with the conjugated double bonds is discussed.

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